(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C38H48Cl2N12O6 — CID 73354641

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIInChI=1S/C38H48Cl2N12O6/c1-2-6-33(54)49-31(16-23-18-44-20-48-23)37(58)51-29(14-21-10-11-25(39)26(40)13-21)36(57)50-28(9-5-12-45-38(42)43)35(56)52-30(34(55)47-19-32(41)53)15-22-17-46-27-8-4-3-7-24(22)27/h3-4,7-8,10-11,13,17-18,20,28-31,46H,2,5-6,9,12,14-16,19H2,1H3,(H2,41,53)(H,44,48)(H,47,55)(H,49,54)(H,50,57)(H,51,58)(H,52,56)(H4,42,43,45)/t28-,29+,30-,31-/m0/s1
InChIKeyMWOCTFMMKHRPCY-JVVMDBNWSA-N
MW839.79 g/mol
LogP0.62
Rot. Bonds22

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 73354641) has the molecular formula C38H48Cl2N12O6 and a molecular weight of 839.79 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID73354641
Molecular FormulaC38H48Cl2N12O6
Molecular Weight839.79 g/mol
Exact Mass838.32
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIInChI=1S/C38H48Cl2N12O6/c1-2-6-33(54)49-31(16-23-18-44-20-48-23)37(58)51-29(14-21-10-11-25(39)26(40)13-21)36(57)50-28(9-5-12-45-38(42)43)35(56)52-30(34(55)47-19-32(41)53)15-22-17-46-27-8-4-3-7-24(22)27/h3-4,7-8,10-11,13,17-18,20,28-31,46H,2,5-6,9,12,14-16,19H2,1H3,(H2,41,53)(H,44,48)(H,47,55)(H,49,54)(H,50,57)(H,51,58)(H,52,56)(H4,42,43,45)/t28-,29+,30-,31-/m0/s1
InChIKeyMWOCTFMMKHRPCY-JVVMDBNWSA-N
XLogP0.62
TPSA297.46 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.79
LogP ≤ 50.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 73354641) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is MWOCTFMMKHRPCY-JVVMDBNWSA-N. The full InChI is InChI=1S/C38H48Cl2N12O6/c1-2-6-33(54)49-31(16-23-18-44-20-48-23)37(58)51-29(14-21-10-11-25(39)26(40)13-21)36(57)50-28(9-5-12-45-38(42)43)35(56)52-30(34(55)47-19-32(41)53)15-22-17-46-27-8-4-3-7-24(22)27/h3-4,7-8,10-11,13,17-18,20,28-31,46H,2,5-6,9,12,14-16,19H2,1H3,(H2,41,53)(H,44,48)(H,47,55)(H,49,54)(H,50,57)(H,51,58)(H,52,56)(H4,42,43,45)/t28-,29+,30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 839.79 g/mol, XLogP of 0.62, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 73354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).