(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C59H69F3N12O9S2 — CID 10701542

About (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 10701542) has the molecular formula C59H69F3N12O9S2 and a molecular weight of 1211.40 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 10701542
• Molecular Formula: C59H69F3N12O9S2
• Molecular Weight: 1211.40 g/mol
• Exact Mass: 1210.47
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
• InChI: InChI=1S/C59H69F3N12O9S2/c1-33(75)50-57(82)72-48(54(79)68-44(51(65)76)26-35-16-19-37-11-3-4-12-38(37)24-35)32-85-84-31-47(71-52(77)42(64)25-34-17-20-40(21-18-34)59(60,61)62)55(80)69-45(27-36-10-9-23-66-29-36)53(78)70-46(28-39-30-67-43-14-6-5-13-41(39)43)58(83)74(2)49(56(81)73-50)15-7-8-22-63/h3-6,9-14,16-21,23-24,29-30,33,42,44-50,67,75H,7-8,15,22,25-28,31-32,63-64H2,1-2H3,(H2,65,76)(H,68,79)(H,69,80)(H,70,78)(H,71,77)(H,72,82)(H,73,81)/t33-,42+,44+,45+,46-,47-,48+,49+,50+/m1/s1
• InChIKey: UQOQHLQANAMPHV-PCBWRSKKSA-N
• XLogP: 2.46
• TPSA: 338.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.40
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 10701542) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is UQOQHLQANAMPHV-PCBWRSKKSA-N. The full InChI is InChI=1S/C59H69F3N12O9S2/c1-33(75)50-57(82)72-48(54(79)68-44(51(65)76)26-35-16-19-37-11-3-4-12-38(37)24-35)32-85-84-31-47(71-52(77)42(64)25-34-17-20-40(21-18-34)59(60,61)62)55(80)69-45(27-36-10-9-23-66-29-36)53(78)70-46(28-39-30-67-43-14-6-5-13-41(39)43)58(83)74(2)49(56(81)73-50)15-7-8-22-63/h3-6,9-14,16-21,23-24,29-30,33,42,44-50,67,75H,7-8,15,22,25-28,31-32,63-64H2,1-2H3,(H2,65,76)(H,68,79)(H,69,80)(H,70,78)(H,71,77)(H,72,82)(H,73,81)/t33-,42+,44+,45+,46-,47-,48+,49+,50+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1211.40 g/mol, XLogP of 2.46, 18 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 10701542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).