5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide

C63H88N18O13 — CID 58359708

About 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide

5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide (PubChem CID 58359708) has the molecular formula C63H88N18O13 and a molecular weight of 1305.51 g/mol. Its IUPAC name is 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
• PubChem CID: 58359708
• Molecular Formula: C63H88N18O13
• Molecular Weight: 1305.51 g/mol
• Exact Mass: 1304.68
• IUPAC Name: 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
• SMILES: COc1ccc(CC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(CC(=O)[C@H](C)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)c3cc(NC(=O)C(CCCN=C(N)N)CC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C63H88N18O13/c1-34(47(82)28-36-15-19-54(94-5)44(27-36)58(89)81-46(13-9-25-77-63(72)73)50(85)29-35-14-18-53(93-4)43(26-35)55(65)86)78-56(87)37(10-6-22-74-60(66)67)30-48(83)41-32-39(16-20-51(41)91-2)79-57(88)38(11-7-23-75-61(68)69)31-49(84)42-33-40(17-21-52(42)92-3)80-59(90)45(64)12-8-24-76-62(70)71/h14-21,26-27,32-34,37-38,45-46H,6-13,22-25,28-31,64H2,1-5H3,(H2,65,86)(H,78,87)(H,79,88)(H,80,90)(H,81,89)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t34-,37-,38?,45+,46+/m0/s1
• InChIKey: AIFXGSHBXMDDBD-JPFUFZLVSA-N
• XLogP: 0.54
• TPSA: 548.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.51
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The IUPAC name of 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide (CID 58359708) is 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide.

What is the SMILES notation for 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The canonical SMILES for 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide is COc1ccc(CC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(CC(=O)[C@H](C)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)c3cc(NC(=O)C(CCCN=C(N)N)CC(=O)c4cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

The InChIKey is AIFXGSHBXMDDBD-JPFUFZLVSA-N. The full InChI is InChI=1S/C63H88N18O13/c1-34(47(82)28-36-15-19-54(94-5)44(27-36)58(89)81-46(13-9-25-77-63(72)73)50(85)29-35-14-18-53(93-4)43(26-35)55(65)86)78-56(87)37(10-6-22-74-60(66)67)30-48(83)41-32-39(16-20-51(41)91-2)79-57(88)38(11-7-23-75-61(68)69)31-49(84)42-33-40(17-21-52(42)92-3)80-59(90)45(64)12-8-24-76-62(70)71/h14-21,26-27,32-34,37-38,45-46H,6-13,22-25,28-31,64H2,1-5H3,(H2,65,86)(H,78,87)(H,79,88)(H,80,90)(H,81,89)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t34-,37-,38?,45+,46+/m0/s1.

What are the key properties of 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide?

5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide has a molecular weight of 1305.51 g/mol, XLogP of 0.54, 41 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[[(2S)-2-[2-[5-[[(2S)-2-[2-[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxyphenyl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-oxobutyl]-N-[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 58359708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).