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

C35H43N9O5S — CID 11146896

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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](Cc1cccs1)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/C35H43N9O5S/c1-21(45)41-30(19-24-11-8-16-50-24)34(49)44-29(17-22-9-3-2-4-10-22)33(48)42-27(14-7-15-39-35(37)38)32(47)43-28(31(36)46)18-23-20-40-26-13-6-5-12-25(23)26/h2-6,8-13,16,20,27-30,40H,7,14-15,17-19H2,1H3,(H2,36,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,37,38,39)/t27-,28-,29+,30-/m0/s1
InChIKeyULBOINVSOBKOSI-ZXYZSCNASA-N
MW701.85 g/mol
LogP0.76
Rot. Bonds18

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 11146896) has the molecular formula C35H43N9O5S and a molecular weight of 701.85 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID11146896
Molecular FormulaC35H43N9O5S
Molecular Weight701.85 g/mol
Exact Mass701.31
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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](Cc1cccs1)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/C35H43N9O5S/c1-21(45)41-30(19-24-11-8-16-50-24)34(49)44-29(17-22-9-3-2-4-10-22)33(48)42-27(14-7-15-39-35(37)38)32(47)43-28(31(36)46)18-23-20-40-26-13-6-5-12-25(23)26/h2-6,8-13,16,20,27-30,40H,7,14-15,17-19H2,1H3,(H2,36,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,37,38,39)/t27-,28-,29+,30-/m0/s1
InChIKeyULBOINVSOBKOSI-ZXYZSCNASA-N
XLogP0.76
TPSA239.68 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 50.76
H-Bond Donors ≤ 58
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-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 11146896) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]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](Cc1cccs1)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-thiophen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ULBOINVSOBKOSI-ZXYZSCNASA-N. The full InChI is InChI=1S/C35H43N9O5S/c1-21(45)41-30(19-24-11-8-16-50-24)34(49)44-29(17-22-9-3-2-4-10-22)33(48)42-27(14-7-15-39-35(37)38)32(47)43-28(31(36)46)18-23-20-40-26-13-6-5-12-25(23)26/h2-6,8-13,16,20,27-30,40H,7,14-15,17-19H2,1H3,(H2,36,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,37,38,39)/t27-,28-,29+,30-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]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-thiophen-2-ylpropanoyl]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 701.85 g/mol, XLogP of 0.76, 18 rotatable bonds, 8 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-thiophen-2-ylpropanoyl]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 11146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).