(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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C40H54N12O7 — CID 71456236

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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIInChI=1S/C40H54N12O7/c1-3-8-35(54)49-33(19-26-21-44-23-48-26)39(58)51-31(17-24-12-14-27(15-13-24)59-4-2)38(57)50-30(11-7-16-45-40(42)43)37(56)52-32(36(55)47-22-34(41)53)18-25-20-46-29-10-6-5-9-28(25)29/h5-6,9-10,12-15,20-21,23,30-33,46H,3-4,7-8,11,16-19,22H2,1-2H3,(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)/t30-,31+,32-,33-/m0/s1
InChIKeyDOAQTQYFNKQPTO-YGXYGYJOSA-N
MW814.95 g/mol
LogP-0.29
Rot. Bonds24

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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71456236) has the molecular formula C40H54N12O7 and a molecular weight of 814.95 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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID71456236
Molecular FormulaC40H54N12O7
Molecular Weight814.95 g/mol
Exact Mass814.42
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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIInChI=1S/C40H54N12O7/c1-3-8-35(54)49-33(19-26-21-44-23-48-26)39(58)51-31(17-24-12-14-27(15-13-24)59-4-2)38(57)50-30(11-7-16-45-40(42)43)37(56)52-32(36(55)47-22-34(41)53)18-25-20-46-29-10-6-5-9-28(25)29/h5-6,9-10,12-15,20-21,23,30-33,46H,3-4,7-8,11,16-19,22H2,1-2H3,(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)/t30-,31+,32-,33-/m0/s1
InChIKeyDOAQTQYFNKQPTO-YGXYGYJOSA-N
XLogP-0.29
TPSA306.69 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 5-0.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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'}

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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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 71456236) 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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(OCC)cc1)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is DOAQTQYFNKQPTO-YGXYGYJOSA-N. The full InChI is InChI=1S/C40H54N12O7/c1-3-8-35(54)49-33(19-26-21-44-23-48-26)39(58)51-31(17-24-12-14-27(15-13-24)59-4-2)38(57)50-30(11-7-16-45-40(42)43)37(56)52-32(36(55)47-22-34(41)53)18-25-20-46-29-10-6-5-9-28(25)29/h5-6,9-10,12-15,20-21,23,30-33,46H,3-4,7-8,11,16-19,22H2,1-2H3,(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)/t30-,31+,32-,33-/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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 814.95 g/mol, XLogP of -0.29, 24 rotatable bonds, 10 hydrogen bond donors, and 9 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-(4-ethoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71456236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).