(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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide

C51H66N8O8 — CID 70694540

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]piperidin-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]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C51H66N8O8/c1-29(2)44(57-48(64)41(54-31(5)60)25-34-27-52-38-20-12-10-18-36(34)38)50(66)56-40(24-33-16-8-7-9-17-33)46(62)47(63)43-22-14-15-23-59(43)51(67)45(30(3)4)58-49(65)42(55-32(6)61)26-35-28-53-39-21-13-11-19-37(35)39/h7-13,16-21,27-30,40-47,52-53,62-63H,14-15,22-26H2,1-6H3,(H,54,60)(H,55,61)(H,56,66)(H,57,64)(H,58,65)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyGUPOAERNXWRBKK-YFWBWJTRSA-N
MW919.14 g/mol
LogP3.56
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]piperidin-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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 70694540) has the molecular formula C51H66N8O8 and a molecular weight of 919.14 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]piperidin-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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID70694540
Molecular FormulaC51H66N8O8
Molecular Weight919.14 g/mol
Exact Mass918.50
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]piperidin-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]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C
InChIInChI=1S/C51H66N8O8/c1-29(2)44(57-48(64)41(54-31(5)60)25-34-27-52-38-20-12-10-18-36(34)38)50(66)56-40(24-33-16-8-7-9-17-33)46(62)47(63)43-22-14-15-23-59(43)51(67)45(30(3)4)58-49(65)42(55-32(6)61)26-35-28-53-39-21-13-11-19-37(35)39/h7-13,16-21,27-30,40-47,52-53,62-63H,14-15,22-26H2,1-6H3,(H,54,60)(H,55,61)(H,56,66)(H,57,64)(H,58,65)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyGUPOAERNXWRBKK-YFWBWJTRSA-N
XLogP3.56
TPSA237.85 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 53.56
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]piperidin-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]piperidin-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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide (CID 70694540) 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]piperidin-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]piperidin-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]piperidin-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]1CCCCN1C(=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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is GUPOAERNXWRBKK-YFWBWJTRSA-N. The full InChI is InChI=1S/C51H66N8O8/c1-29(2)44(57-48(64)41(54-31(5)60)25-34-27-52-38-20-12-10-18-36(34)38)50(66)56-40(24-33-16-8-7-9-17-33)46(62)47(63)43-22-14-15-23-59(43)51(67)45(30(3)4)58-49(65)42(55-32(6)61)26-35-28-53-39-21-13-11-19-37(35)39/h7-13,16-21,27-30,40-47,52-53,62-63H,14-15,22-26H2,1-6H3,(H,54,60)(H,55,61)(H,56,66)(H,57,64)(H,58,65)/t40-,41-,42-,43-,44-,45-,46-,47-/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]piperidin-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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 919.14 g/mol, XLogP of 3.56, 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]piperidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 70694540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).