N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide

C60H110N28O13 — CID 73351788

IUPACN-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide
SMILESCCC(C)CCCCC(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNN=C(N)N)NC(=O)[C@H](CCNN=C(N)N)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/C60H110N28O13/c1-7-32(4)13-11-12-16-44(91)75-37(19-25-71-85-57(62)63)51(96)84-46(34(6)90)56(101)80-40(21-27-73-87-59(66)67)50(95)77-38-18-24-70-55(100)45(33(5)89)83-52(97)41(22-28-74-88-60(68)69)78-49(94)39(20-26-72-86-58(64)65)79-53(98)42(29-31(2)3)81-54(99)43(30-35-14-9-8-10-15-35)82-47(92)36(17-23-61)76-48(38)93/h8-10,14-15,31-34,36-43,45-46,71-74,89-90H,7,11-13,16-30,61H2,1-6H3,(H,70,100)(H,75,91)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,80,101)(H,81,99)(H,82,92)(H,83,97)(H,84,96)(H4,62,63,85)(H4,64,65,86)(H4,66,67,87)(H4,68,69,88)/t32?,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChIKeyXKALVFOHJRXEFZ-NARAKGNPSA-N
MW1431.72 g/mol
LogP-9.97
Rot. Bonds37

About N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide

N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide (PubChem CID 73351788) has the molecular formula C60H110N28O13 and a molecular weight of 1431.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide
PubChem CID73351788
Molecular FormulaC60H110N28O13
Molecular Weight1431.72 g/mol
Exact Mass1430.88
IUPAC NameN-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide
SMILESCCC(C)CCCCC(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNN=C(N)N)NC(=O)[C@H](CCNN=C(N)N)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/C60H110N28O13/c1-7-32(4)13-11-12-16-44(91)75-37(19-25-71-85-57(62)63)51(96)84-46(34(6)90)56(101)80-40(21-27-73-87-59(66)67)50(95)77-38-18-24-70-55(100)45(33(5)89)83-52(97)41(22-28-74-88-60(68)69)78-49(94)39(20-26-72-86-58(64)65)79-53(98)42(29-31(2)3)81-54(99)43(30-35-14-9-8-10-15-35)82-47(92)36(17-23-61)76-48(38)93/h8-10,14-15,31-34,36-43,45-46,71-74,89-90H,7,11-13,16-30,61H2,1-6H3,(H,70,100)(H,75,91)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,80,101)(H,81,99)(H,82,92)(H,83,97)(H,84,96)(H4,62,63,85)(H4,64,65,86)(H4,66,67,87)(H4,68,69,88)/t32?,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChIKeyXKALVFOHJRXEFZ-NARAKGNPSA-N
XLogP-9.97
TPSA692.30 Ų
H-Bond Donors26
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.72
LogP ≤ 5-9.97
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide with MolForge

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Related Compounds

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Polymyxin
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Polymyxin B1
CID 11228650
N/Ofq-(1-13)-NH2
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Fggftgarksarkl
CID 44352919
Spr-741
CID 53323381
PAR-1-activating peptide
CID 10146183
Ufp-101
CID 25081457
Permetin A
CID 172928
vMIP-II
CID 486830
Sulfomyxin
CID 3083710
Cyclo-[Asp6,Lys10]N/OFQ(1-13)NH2
CID 25084507

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide (CID 73351788) is N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide is CCC(C)CCCCC(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCNN=C(N)N)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNN=C(N)N)NC(=O)[C@H](CCNN=C(N)N)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)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide?
The InChIKey is XKALVFOHJRXEFZ-NARAKGNPSA-N. The full InChI is InChI=1S/C60H110N28O13/c1-7-32(4)13-11-12-16-44(91)75-37(19-25-71-85-57(62)63)51(96)84-46(34(6)90)56(101)80-40(21-27-73-87-59(66)67)50(95)77-38-18-24-70-55(100)45(33(5)89)83-52(97)41(22-28-74-88-60(68)69)78-49(94)39(20-26-72-86-58(64)65)79-53(98)42(29-31(2)3)81-54(99)43(30-35-14-9-8-10-15-35)82-47(92)36(17-23-61)76-48(38)93/h8-10,14-15,31-34,36-43,45-46,71-74,89-90H,7,11-13,16-30,61H2,1-6H3,(H,70,100)(H,75,91)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,80,101)(H,81,99)(H,82,92)(H,83,97)(H,84,96)(H4,62,63,85)(H4,64,65,86)(H4,66,67,87)(H4,68,69,88)/t32?,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide?
N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide has a molecular weight of 1431.72 g/mol, XLogP of -9.97, 37 rotatable bonds, 26 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-18-(2-aminoethyl)-15-benzyl-6,9-bis[2-[2-(diaminomethylidene)hydrazinyl]ethyl]-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]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[2-(diaminomethylidene)hydrazinyl]-1-oxobutan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 73351788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).