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

C56H70ClN15O11S2 — CID 44560877

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

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 44560877) has the molecular formula C56H70ClN15O11S2 and a molecular weight of 1228.86 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-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-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 44560877
• Molecular Formula: C56H70ClN15O11S2
• Molecular Weight: 1228.86 g/mol
• Exact Mass: 1227.45
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C56H70ClN15O11S2/c1-29(73)46-54(81)71-45(52(79)67-41(47(60)74)23-31-11-17-35(18-12-31)64-55(61)82)28-85-84-27-44(70-48(75)38(59)22-30-9-15-34(57)16-10-30)53(80)68-42(24-32-13-19-36(20-14-32)65-56(62)83)50(77)69-43(25-33-26-63-39-7-3-2-6-37(33)39)51(78)66-40(49(76)72-46)8-4-5-21-58/h2-3,6-7,9-20,26,29,38,40-46,63,73H,4-5,8,21-25,27-28,58-59H2,1H3,(H2,60,74)(H,66,78)(H,67,79)(H,68,80)(H,69,77)(H,70,75)(H,71,81)(H,72,76)(H3,61,64,82)(H3,62,65,83)/t29-,38-,40+,41-,42+,43-,44-,45+,46+/m1/s1
• InChIKey: WXYLGZXPSGFEPH-HTCOSKFYSA-N
• XLogP: 0.18
• TPSA: 445.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.86
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-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-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 44560877) is (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-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-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-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-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(N)=O)NC1=O.

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

The InChIKey is WXYLGZXPSGFEPH-HTCOSKFYSA-N. The full InChI is InChI=1S/C56H70ClN15O11S2/c1-29(73)46-54(81)71-45(52(79)67-41(47(60)74)23-31-11-17-35(18-12-31)64-55(61)82)28-85-84-27-44(70-48(75)38(59)22-30-9-15-34(57)16-10-30)53(80)68-42(24-32-13-19-36(20-14-32)65-56(62)83)50(77)69-43(25-33-26-63-39-7-3-2-6-37(33)39)51(78)66-40(49(76)72-46)8-4-5-21-58/h2-3,6-7,9-20,26,29,38,40-46,63,73H,4-5,8,21-25,27-28,58-59H2,1H3,(H2,60,74)(H,66,78)(H,67,79)(H,68,80)(H,69,77)(H,70,75)(H,71,81)(H,72,76)(H3,61,64,82)(H3,62,65,83)/t29-,38-,40+,41-,42+,43-,44-,45+,46+/m1/s1.

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

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1228.86 g/mol, XLogP of 0.18, 20 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 44560877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).