(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide

C50H64N8O8 — CID 6102706

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyBDIYLIYACVEIHS-QVWIHFFISA-N
MW905.11 g/mol
LogP3.17
Rot. Bonds20

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 6102706) has the molecular formula C50H64N8O8 and a molecular weight of 905.11 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID6102706
Molecular FormulaC50H64N8O8
Molecular Weight905.11 g/mol
Exact Mass904.48
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyBDIYLIYACVEIHS-QVWIHFFISA-N
XLogP3.17
TPSA237.85 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 53.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (CID 6102706) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is BDIYLIYACVEIHS-QVWIHFFISA-N. The full InChI is InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 905.11 g/mol, XLogP of 3.17, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 6102706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).