tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C111H181N17O43 — CID 170261737

About tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170261737) has the molecular formula C111H181N17O43 and a molecular weight of 2441.74 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 170261737
• Molecular Formula: C111H181N17O43
• Molecular Weight: 2441.74 g/mol
• Exact Mass: 2440.25
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C111H181N17O43/c1-111(2,3)171-107(147)31-52-157-66-76-167-82-85-170-79-73-164-59-41-121-110(150)88(124-98(138)30-51-156-65-75-166-81-84-169-78-72-163-58-40-120-109(149)87(123-97(137)29-50-155-63-70-161-56-38-118-92(132)24-45-128-105(145)19-20-106(128)146)11-5-8-33-113-94(134)26-47-152-61-68-159-54-36-116-90(130)22-43-126-101(141)15-16-102(126)142)12-6-9-34-114-95(135)27-48-153-64-74-165-80-83-168-77-71-162-57-39-119-108(148)86(122-96(136)28-49-154-62-69-160-55-37-117-91(131)23-44-127-103(143)17-18-104(127)144)10-4-7-32-112-93(133)25-46-151-60-67-158-53-35-115-89(129)21-42-125-99(139)13-14-100(125)140/h13-20,86-88H,4-12,21-85H2,1-3H3,(H,112,133)(H,113,134)(H,114,135)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,148)(H,120,149)(H,121,150)(H,122,136)(H,123,137)(H,124,138)/t86-,87+,88+/m1/s1
• InChIKey: VCEGOVAGBCMHQF-XXBZHXDNSA-N
• XLogP: -5.22
• TPSA: 738.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 114
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.74
LogP ≤ 5	-5.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

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 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170261737) is tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is VCEGOVAGBCMHQF-XXBZHXDNSA-N. The full InChI is InChI=1S/C111H181N17O43/c1-111(2,3)171-107(147)31-52-157-66-76-167-82-85-170-79-73-164-59-41-121-110(150)88(124-98(138)30-51-156-65-75-166-81-84-169-78-72-163-58-40-120-109(149)87(123-97(137)29-50-155-63-70-161-56-38-118-92(132)24-45-128-105(145)19-20-106(128)146)11-5-8-33-113-94(134)26-47-152-61-68-159-54-36-116-90(130)22-43-126-101(141)15-16-102(126)142)12-6-9-34-114-95(135)27-48-153-64-74-165-80-83-168-77-71-162-57-39-119-108(148)86(122-96(136)28-49-154-62-69-160-55-37-117-91(131)23-44-127-103(143)17-18-104(127)144)10-4-7-32-112-93(133)25-46-151-60-67-158-53-35-115-89(129)21-42-125-99(139)13-14-100(125)140/h13-20,86-88H,4-12,21-85H2,1-3H3,(H,112,133)(H,113,134)(H,114,135)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,148)(H,120,149)(H,121,150)(H,122,136)(H,123,137)(H,124,138)/t86-,87+,88+/m1/s1.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 2441.74 g/mol, XLogP of -5.22, 114 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170261737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).