(2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C38H69N13O7 — CID 129281162

About (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 129281162) has the molecular formula C38H69N13O7 and a molecular weight of 820.05 g/mol. Its IUPAC name is (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 129281162
• Molecular Formula: C38H69N13O7
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.54
• IUPAC Name: (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)C(NN[C@H](C=O)CC(C)C)C(=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1N[C@@H](CCCNC(N)N)C(=O)C(=O)[C@@H](N)CCCNC(N)N
• InChI: InChI=1S/C38H69N13O7/c1-5-23(4)31(49-48-25(21-52)19-22(2)3)36(58)47-34(56)29(20-24-12-14-26(53)15-13-24)46-35(57)30-11-8-18-51(30)50-28(10-7-17-45-38(42)43)33(55)32(54)27(39)9-6-16-44-37(40)41/h12-15,21-23,25,27-31,37-38,44-45,48-50,53H,5-11,16-20,39-43H2,1-4H3,(H,46,57)(H,47,56,58)/t23-,25-,27-,28-,29-,30-,31?/m0/s1
• InChIKey: UAIJMKIIUPZLTC-FWKDVSJKSA-N
• XLogP: -2.87
• TPSA: 340.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 129281162) is (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)C(NN[C@H](C=O)CC(C)C)C(=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1N[C@@H](CCCNC(N)N)C(=O)C(=O)[C@@H](N)CCCNC(N)N.

What is the InChIKey of (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UAIJMKIIUPZLTC-FWKDVSJKSA-N. The full InChI is InChI=1S/C38H69N13O7/c1-5-23(4)31(49-48-25(21-52)19-22(2)3)36(58)47-34(56)29(20-24-12-14-26(53)15-13-24)46-35(57)30-11-8-18-51(30)50-28(10-7-17-45-38(42)43)33(55)32(54)27(39)9-6-16-44-37(40)41/h12-15,21-23,25,27-31,37-38,44-45,48-50,53H,5-11,16-20,39-43H2,1-4H3,(H,46,57)(H,47,56,58)/t23-,25-,27-,28-,29-,30-,31?/m0/s1.

What are the key properties of (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 820.05 g/mol, XLogP of -2.87, 29 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(4S,7S)-7-amino-1,10-bis(diaminomethylamino)-5,6-dioxodecan-4-yl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-3-methyl-2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).