(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide

C50H71N15O10 — CID 71714523

IUPAC(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
SMILESCOc1ccc2[nH]cc([C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O)c2c1
InChIInChI=1S/C50H71N15O10/c1-28(66)61-40(9-6-22-58-50(55)56)46(72)64-42(24-30-12-16-32(68)17-13-30)48(74)65-41(23-29-10-14-31(67)15-11-29)47(73)63-39(8-5-21-57-49(53)54)45(71)60-27-36(44(70)62-38(43(52)69)7-3-4-20-51)35-26-59-37-19-18-33(75-2)25-34(35)37/h10-19,25-26,36,38-42,59,67-68H,3-9,20-24,27,51H2,1-2H3,(H2,52,69)(H,60,71)(H,61,66)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H4,53,54,57)(H4,55,56,58)/t36-,38-,39-,40-,41-,42-/m0/s1
InChIKeyAQFOFSMOQYNDBF-NLDSVXPCSA-N
MW1042.21 g/mol
LogP-1.56
Rot. Bonds31

About (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide (PubChem CID 71714523) has the molecular formula C50H71N15O10 and a molecular weight of 1042.21 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
PubChem CID71714523
Molecular FormulaC50H71N15O10
Molecular Weight1042.21 g/mol
Exact Mass1041.55
IUPAC Name(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
SMILESCOc1ccc2[nH]cc([C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O)c2c1
InChIInChI=1S/C50H71N15O10/c1-28(66)61-40(9-6-22-58-50(55)56)46(72)64-42(24-30-12-16-32(68)17-13-30)48(74)65-41(23-29-10-14-31(67)15-11-29)47(73)63-39(8-5-21-57-49(53)54)45(71)60-27-36(44(70)62-38(43(52)69)7-3-4-20-51)35-26-59-37-19-18-33(75-2)25-34(35)37/h10-19,25-26,36,38-42,59,67-68H,3-9,20-24,27,51H2,1-2H3,(H2,52,69)(H,60,71)(H,61,66)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H4,53,54,57)(H4,55,56,58)/t36-,38-,39-,40-,41-,42-/m0/s1
InChIKeyAQFOFSMOQYNDBF-NLDSVXPCSA-N
XLogP-1.56
TPSA437.99 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.21
LogP ≤ 5-1.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide (CID 71714523) is (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide is COc1ccc2[nH]cc([C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O)c2c1.
What is the InChIKey of (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?
The InChIKey is AQFOFSMOQYNDBF-NLDSVXPCSA-N. The full InChI is InChI=1S/C50H71N15O10/c1-28(66)61-40(9-6-22-58-50(55)56)46(72)64-42(24-30-12-16-32(68)17-13-30)48(74)65-41(23-29-10-14-31(67)15-11-29)47(73)63-39(8-5-21-57-49(53)54)45(71)60-27-36(44(70)62-38(43(52)69)7-3-4-20-51)35-26-59-37-19-18-33(75-2)25-34(35)37/h10-19,25-26,36,38-42,59,67-68H,3-9,20-24,27,51H2,1-2H3,(H2,52,69)(H,60,71)(H,61,66)(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H4,53,54,57)(H4,55,56,58)/t36-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide?
(2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide has a molecular weight of 1042.21 g/mol, XLogP of -1.56, 31 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(5-methoxy-1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 71714523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).