N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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

C60H98N16O13 — CID 127032637

IUPACN-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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
SMILESCCCCCCCC(=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](CCN)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C60H98N16O13/c1-6-7-8-9-13-16-48(79)67-40(21-26-61)54(83)76-50(36(5)78)60(89)71-42(23-28-63)51(80)70-44-25-30-66-59(88)49(35(4)77)75-55(84)43(24-29-64)69-57(86)47(33-38-17-19-39(65)20-18-38)74-56(85)45(31-34(2)3)72-58(87)46(32-37-14-11-10-12-15-37)73-52(81)41(22-27-62)68-53(44)82/h10-12,14-15,17-20,34-36,40-47,49-50,77-78H,6-9,13,16,21-33,61-65H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,86)(H,70,80)(H,71,89)(H,72,87)(H,73,81)(H,74,85)(H,75,84)(H,76,83)/t35-,36-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50+/m1/s1
InChIKeyFSVQOUFDIGYYRI-DIKVCSIBSA-N
MW1251.54 g/mol
LogP-4.01
Rot. Bonds29

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 127032637) has the molecular formula C60H98N16O13 and a molecular weight of 1251.54 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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 NameN-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 CID127032637
Molecular FormulaC60H98N16O13
Molecular Weight1251.54 g/mol
Exact Mass1250.75
IUPAC NameN-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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
SMILESCCCCCCCC(=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](CCN)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C60H98N16O13/c1-6-7-8-9-13-16-48(79)67-40(21-26-61)54(83)76-50(36(5)78)60(89)71-42(23-28-63)51(80)70-44-25-30-66-59(88)49(35(4)77)75-55(84)43(24-29-64)69-57(86)47(33-38-17-19-39(65)20-18-38)74-56(85)45(31-34(2)3)72-58(87)46(32-37-14-11-10-12-15-37)73-52(81)41(22-27-62)68-53(44)82/h10-12,14-15,17-20,34-36,40-47,49-50,77-78H,6-9,13,16,21-33,61-65H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,86)(H,70,80)(H,71,89)(H,72,87)(H,73,81)(H,74,85)(H,75,84)(H,76,83)/t35-,36-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50+/m1/s1
InChIKeyFSVQOUFDIGYYRI-DIKVCSIBSA-N
XLogP-4.01
TPSA490.66 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.54
LogP ≤ 5-4.01
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 with MolForge

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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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 127032637) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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](CCN)NC(=O)[C@H](Cc2ccc(N)cc2)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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 FSVQOUFDIGYYRI-DIKVCSIBSA-N. The full InChI is InChI=1S/C60H98N16O13/c1-6-7-8-9-13-16-48(79)67-40(21-26-61)54(83)76-50(36(5)78)60(89)71-42(23-28-63)51(80)70-44-25-30-66-59(88)49(35(4)77)75-55(84)43(24-29-64)69-57(86)47(33-38-17-19-39(65)20-18-38)74-56(85)45(31-34(2)3)72-58(87)46(32-37-14-11-10-12-15-37)73-52(81)41(22-27-62)68-53(44)82/h10-12,14-15,17-20,34-36,40-47,49-50,77-78H,6-9,13,16,21-33,61-65H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,86)(H,70,80)(H,71,89)(H,72,87)(H,73,81)(H,74,85)(H,75,84)(H,76,83)/t35-,36-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50+/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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 1251.54 g/mol, XLogP of -4.01, 29 rotatable bonds, 18 hydrogen bond donors, and 18 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)-6,18-bis(2-aminoethyl)-9-[(4-aminophenyl)methyl]-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 127032637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).