N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

C61H108N20O16 — CID 73353268

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 73353268) has the molecular formula C61H108N20O16 and a molecular weight of 1377.66 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 73353268
• Molecular Formula: C61H108N20O16
• Molecular Weight: 1377.66 g/mol
• Exact Mass: 1376.83
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(N)[N+](=O)[O-])NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C61H108N20O16/c1-6-7-8-9-13-18-47(84)71-39(19-25-62)55(90)80-49(36(5)83)60(95)76-42(22-28-65)52(87)74-43-24-31-69-59(94)48(35(4)82)79-56(91)44(23-30-68-50(85)38(66)17-14-29-70-61(67)81(96)97)75-51(86)40(20-26-63)73-57(92)45(32-34(2)3)77-58(93)46(33-37-15-11-10-12-16-37)78-53(88)41(21-27-64)72-54(43)89/h10-12,15-16,34-36,38-46,48-49,61,70,82-83H,6-9,13-14,17-33,62-67H2,1-5H3,(H,68,85)(H,69,94)(H,71,84)(H,72,89)(H,73,92)(H,74,87)(H,75,86)(H,76,95)(H,77,93)(H,78,88)(H,79,91)(H,80,90)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+,61?/m1/s1
• InChIKey: BYLXAUFDAKQGAQ-VVDVHXLVSA-N
• XLogP: -7.12
• TPSA: 600.95 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.66
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 73353268) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(N)[N+](=O)[O-])NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The InChIKey is BYLXAUFDAKQGAQ-VVDVHXLVSA-N. The full InChI is InChI=1S/C61H108N20O16/c1-6-7-8-9-13-18-47(84)71-39(19-25-62)55(90)80-49(36(5)83)60(95)76-42(22-28-65)52(87)74-43-24-31-69-59(94)48(35(4)82)79-56(91)44(23-30-68-50(85)38(66)17-14-29-70-61(67)81(96)97)75-51(86)40(20-26-63)73-57(92)45(32-34(2)3)77-58(93)46(33-37-15-11-10-12-16-37)78-53(88)41(21-27-64)72-54(43)89/h10-12,15-16,34-36,38-46,48-49,61,70,82-83H,6-9,13-14,17-33,62-67H2,1-5H3,(H,68,85)(H,69,94)(H,71,84)(H,72,89)(H,73,92)(H,74,87)(H,75,86)(H,76,95)(H,77,93)(H,78,88)(H,79,91)(H,80,90)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+,61?/m1/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1377.66 g/mol, XLogP of -7.12, 37 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6-[2-[[(2S)-2-amino-5-[[amino(nitro)methyl]amino]pentanoyl]amino]ethyl]-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 73353268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).