(4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

C61H98N22O14S2 — CID 25080768

About (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

(4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (PubChem CID 25080768) has the molecular formula C61H98N22O14S2 and a molecular weight of 1427.73 g/mol. Its IUPAC name is (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• PubChem CID: 25080768
• Molecular Formula: C61H98N22O14S2
• Molecular Weight: 1427.73 g/mol
• Exact Mass: 1426.71
• IUPAC Name: (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C61H98N22O14S2/c1-34(51(89)79-41(21-13-25-70-60(66)67)53(91)78-39(50(65)88)19-9-11-23-62)75-57(95)45-33-99-98-32-44(58(96)81-42(22-14-26-71-61(68)69)54(92)80-40(55(93)82-45)20-10-12-24-63)77-48(87)31-74-59(97)49(35(2)84)83-56(94)43(28-37-17-7-4-8-18-37)76-47(86)30-72-46(85)29-73-52(90)38(64)27-36-15-5-3-6-16-36/h3-8,15-18,34-35,38-45,49,84H,9-14,19-33,62-64H2,1-2H3,(H2,65,88)(H,72,85)(H,73,90)(H,74,97)(H,75,95)(H,76,86)(H,77,87)(H,78,91)(H,79,89)(H,80,92)(H,81,96)(H,82,93)(H,83,94)(H4,66,67,70)(H4,68,69,71)/t34-,35+,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
• InChIKey: ZCRGDVZWIYXXNX-QAOCYNJESA-N
• XLogP: -7.84
• TPSA: 619.38 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.73
LogP ≤ 5	-7.84
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (CID 25080768) is (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The InChIKey is ZCRGDVZWIYXXNX-QAOCYNJESA-N. The full InChI is InChI=1S/C61H98N22O14S2/c1-34(51(89)79-41(21-13-25-70-60(66)67)53(91)78-39(50(65)88)19-9-11-23-62)75-57(95)45-33-99-98-32-44(58(96)81-42(22-14-26-71-61(68)69)54(92)80-40(55(93)82-45)20-10-12-24-63)77-48(87)31-74-59(97)49(35(2)84)83-56(94)43(28-37-17-7-4-8-18-37)76-47(86)30-72-46(85)29-73-52(90)38(64)27-36-15-5-3-6-16-36/h3-8,15-18,34-35,38-45,49,84H,9-14,19-33,62-64H2,1-2H3,(H2,65,88)(H,72,85)(H,73,90)(H,74,97)(H,75,95)(H,76,86)(H,77,87)(H,78,91)(H,79,89)(H,80,92)(H,81,96)(H,82,93)(H,83,94)(H4,66,67,70)(H4,68,69,71)/t34-,35+,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1.

What are the key properties of (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

(4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide has a molecular weight of 1427.73 g/mol, XLogP of -7.84, 40 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is sourced from PubChem (CID 25080768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).