tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate

C100H192N34O20 — CID 171782472

About tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate

tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 171782472) has the molecular formula C100H192N34O20 and a molecular weight of 2190.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 171782472
• Molecular Formula: C100H192N34O20
• Molecular Weight: 2190.85 g/mol
• Exact Mass: 2189.51
• IUPAC Name: tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate
• SMILES: CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CNCCNCCNCCNCCNCCNCCNCCNCCNCCNC)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C100H192N34O20/c1-75(97(151)153-99(3,4)5)129-85(141)73-127-79(135)21-15-31-123-93(147)77(19-11-13-29-121-83(139)71-119-69-67-117-65-63-115-61-59-113-57-55-111-53-51-109-49-47-107-45-43-105-41-39-103-37-35-101-9)131-81(137)23-17-33-125-95(149)91(133-87(143)25-26-88(133)144)92(134-89(145)27-28-90(134)146)96(150)126-34-18-24-82(138)132-78(94(148)124-32-16-22-80(136)128-74-86(142)130-76(2)98(152)154-100(6,7)8)20-12-14-30-122-84(140)72-120-70-68-118-66-64-116-62-60-114-58-56-112-54-52-110-50-48-108-46-44-106-42-40-104-38-36-102-10/h25-28,75-78,91-92,101-120H,11-24,29-74H2,1-10H3,(H,121,139)(H,122,140)(H,123,147)(H,124,148)(H,125,149)(H,126,150)(H,127,135)(H,128,136)(H,129,141)(H,130,142)(H,131,137)(H,132,138)/t75-,76-,77-,78-,91-,92-/m0/s1
• InChIKey: UOIGCORHPDIVKO-UPMIBSIYSA-N
• XLogP: -12.32
• TPSA: 717.16 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 40
• Rotatable Bonds: 101
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.85
LogP ≤ 5	-12.32
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate (CID 171782472) is tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate is CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CNCCNCCNCCNCCNCCNCCNCCNCCNCCNC)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is UOIGCORHPDIVKO-UPMIBSIYSA-N. The full InChI is InChI=1S/C100H192N34O20/c1-75(97(151)153-99(3,4)5)129-85(141)73-127-79(135)21-15-31-123-93(147)77(19-11-13-29-121-83(139)71-119-69-67-117-65-63-115-61-59-113-57-55-111-53-51-109-49-47-107-45-43-105-41-39-103-37-35-101-9)131-81(137)23-17-33-125-95(149)91(133-87(143)25-26-88(133)144)92(134-89(145)27-28-90(134)146)96(150)126-34-18-24-82(138)132-78(94(148)124-32-16-22-80(136)128-74-86(142)130-76(2)98(152)154-100(6,7)8)20-12-14-30-122-84(140)72-120-70-68-118-66-64-116-62-60-114-58-56-112-54-52-110-50-48-108-46-44-106-42-40-104-38-36-102-10/h25-28,75-78,91-92,101-120H,11-24,29-74H2,1-10H3,(H,121,139)(H,122,140)(H,123,147)(H,124,148)(H,125,149)(H,126,150)(H,127,135)(H,128,136)(H,129,141)(H,130,142)(H,131,137)(H,132,138)/t75-,76-,77-,78-,91-,92-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate?

tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 2190.85 g/mol, XLogP of -12.32, 101 rotatable bonds, 32 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]-1-[[4-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 171782472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).