tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate

C121H190N12O23 — CID 163979270

About tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate

tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate (PubChem CID 163979270) has the molecular formula C121H190N12O23 and a molecular weight of 2180.91 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate
• PubChem CID: 163979270
• Molecular Formula: C121H190N12O23
• Molecular Weight: 2180.91 g/mol
• Exact Mass: 2179.41
• IUPAC Name: tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C121H190N12O23/c1-27-28-29-30-31-32-33-34-35-36-37-38-48-58-101(138)127-93(114(150)156-120(24,25)26)64-66-100(137)123-69-50-49-51-81(6)71-97(134)83(8)125-107(143)82(7)72-98(135)91(63-67-102(139)133-121(86-52-42-39-43-53-86,87-54-44-40-45-55-87)88-56-46-41-47-57-88)126-103(140)76-124-110(146)92(65-68-104(141)154-118(18,19)20)128-111(147)94(70-79(2)3)130-112(148)95(73-84-59-61-89(62-60-84)153-117(15,16)17)129-108(144)85(77-151-115(9,10)11)74-99(136)96(78-152-116(12,13)14)131-113(149)106(80(4)5)132-109(145)90(122)75-105(142)155-119(21,22)23/h39-47,52-57,59-62,79-83,85,90-96,106H,27-38,48-51,58,63-78,122H2,1-26H3,(H,123,137)(H,124,146)(H,125,143)(H,126,140)(H,127,138)(H,128,147)(H,129,144)(H,130,148)(H,131,149)(H,132,145)(H,133,139)/t81-,82-,83+,85+,90+,91+,92+,93+,94+,95+,96+,106+/m1/s1
• InChIKey: OYGQJOIBWFCEQE-VWWWOXLXSA-N
• XLogP: 15.48
• TPSA: 503.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 71
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.91
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate (CID 163979270) is tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate?

The InChIKey is OYGQJOIBWFCEQE-VWWWOXLXSA-N. The full InChI is InChI=1S/C121H190N12O23/c1-27-28-29-30-31-32-33-34-35-36-37-38-48-58-101(138)127-93(114(150)156-120(24,25)26)64-66-100(137)123-69-50-49-51-81(6)71-97(134)83(8)125-107(143)82(7)72-98(135)91(63-67-102(139)133-121(86-52-42-39-43-53-86,87-54-44-40-45-55-87)88-56-46-41-47-57-88)126-103(140)76-124-110(146)92(65-68-104(141)154-118(18,19)20)128-111(147)94(70-79(2)3)130-112(148)95(73-84-59-61-89(62-60-84)153-117(15,16)17)129-108(144)85(77-151-115(9,10)11)74-99(136)96(78-152-116(12,13)14)131-113(149)106(80(4)5)132-109(145)90(122)75-105(142)155-119(21,22)23/h39-47,52-57,59-62,79-83,85,90-96,106H,27-38,48-51,58,63-78,122H2,1-26H3,(H,123,137)(H,124,146)(H,125,143)(H,126,140)(H,127,138)(H,128,147)(H,129,144)(H,130,148)(H,131,149)(H,132,145)(H,133,139)/t81-,82-,83+,85+,90+,91+,92+,93+,94+,95+,96+,106+/m1/s1.

What are the key properties of tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate?

tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate has a molecular weight of 2180.91 g/mol, XLogP of 15.48, 71 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[(5R,8S)-8-[[(2R,5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxohexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-2-methyl-4,8-dioxo-8-(tritylamino)octanoyl]amino]-5-methyl-7-oxononyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate is sourced from PubChem (CID 163979270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).