(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide

C41H54N12O6 — CID 21074489

About (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide

(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide (PubChem CID 21074489) has the molecular formula C41H54N12O6 and a molecular weight of 810.96 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide
• PubChem CID: 21074489
• Molecular Formula: C41H54N12O6
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.43
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(Cc2ccc(O)cc2)NC1CCCCN=C(N)N
• InChI: InChI=1S/C41H54N12O6/c42-35(56)32(21-26-23-49-30-7-2-1-6-29(26)30)51-36(57)31(8-5-19-48-40(45)46)50-37(58)33(20-24-10-14-27(54)15-11-24)52-38(59)41(22-25-12-16-28(55)17-13-25)34(53-41)9-3-4-18-47-39(43)44/h1-2,6-7,10-17,23,31-34,49,53-55H,3-5,8-9,18-22H2,(H2,42,56)(H,50,58)(H,51,57)(H,52,59)(H4,43,44,47)(H4,45,46,48)/t31-,32-,33-,34?,41+/m0/s1
• InChIKey: UNKDACSYPYCKRX-GIIQHGACSA-N
• XLogP: -0.25
• TPSA: 337.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide (CID 21074489) is (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(Cc2ccc(O)cc2)NC1CCCCN=C(N)N.

What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide?

The InChIKey is UNKDACSYPYCKRX-GIIQHGACSA-N. The full InChI is InChI=1S/C41H54N12O6/c42-35(56)32(21-26-23-49-30-7-2-1-6-29(26)30)51-36(57)31(8-5-19-48-40(45)46)50-37(58)33(20-24-10-14-27(54)15-11-24)52-38(59)41(22-25-12-16-28(55)17-13-25)34(53-41)9-3-4-18-47-39(43)44/h1-2,6-7,10-17,23,31-34,49,53-55H,3-5,8-9,18-22H2,(H2,42,56)(H,50,58)(H,51,57)(H,52,59)(H4,43,44,47)(H4,45,46,48)/t31-,32-,33-,34?,41+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide?

(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide has a molecular weight of 810.96 g/mol, XLogP of -0.25, 22 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[4-(diaminomethylideneamino)butyl]-2-[(4-hydroxyphenyl)methyl]aziridine-2-carboxamide is sourced from PubChem (CID 21074489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).