(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C37H45N9O6 — CID 58658553

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C37H45N9O6/c1-22(47)43-31(19-24-13-15-26(48)16-14-24)35(51)46-32(18-23-8-3-2-4-9-23)36(52)44-29(12-7-17-41-37(39)40)34(50)45-30(33(38)49)20-25-21-42-28-11-6-5-10-27(25)28/h2-6,8-11,13-16,21,29-32,42,48H,7,12,17-20H2,1H3,(H2,38,49)(H,43,47)(H,44,52)(H,45,50)(H,46,51)(H4,39,40,41)/t29-,30-,31-,32+/m0/s1
InChIKeyIMZZWIWCQOUALL-RTNMLALUSA-N
MW711.82 g/mol
LogP0.40
Rot. Bonds18

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 58658553) has the molecular formula C37H45N9O6 and a molecular weight of 711.82 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID58658553
Molecular FormulaC37H45N9O6
Molecular Weight711.82 g/mol
Exact Mass711.35
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C37H45N9O6/c1-22(47)43-31(19-24-13-15-26(48)16-14-24)35(51)46-32(18-23-8-3-2-4-9-23)36(52)44-29(12-7-17-41-37(39)40)34(50)45-30(33(38)49)20-25-21-42-28-11-6-5-10-27(25)28/h2-6,8-11,13-16,21,29-32,42,48H,7,12,17-20H2,1H3,(H2,38,49)(H,43,47)(H,44,52)(H,45,50)(H,46,51)(H4,39,40,41)/t29-,30-,31-,32+/m0/s1
InChIKeyIMZZWIWCQOUALL-RTNMLALUSA-N
XLogP0.40
TPSA259.91 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 50.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 58658553) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is IMZZWIWCQOUALL-RTNMLALUSA-N. The full InChI is InChI=1S/C37H45N9O6/c1-22(47)43-31(19-24-13-15-26(48)16-14-24)35(51)46-32(18-23-8-3-2-4-9-23)36(52)44-29(12-7-17-41-37(39)40)34(50)45-30(33(38)49)20-25-21-42-28-11-6-5-10-27(25)28/h2-6,8-11,13-16,21,29-32,42,48H,7,12,17-20H2,1H3,(H2,38,49)(H,43,47)(H,44,52)(H,45,50)(H,46,51)(H4,39,40,41)/t29-,30-,31-,32+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 711.82 g/mol, XLogP of 0.40, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 58658553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).