N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

C52H88N16O14 — CID 90000298

IUPACN-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)C2CC2c2ccccc2)[C@H](C)O)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C52H88N16O14/c1-25(2)23-38-49(79)68-41(28(5)71)52(82)63-33(12-18-54)43(73)61-36(15-21-57)48(78)66-39(26(3)69)50(80)58-22-16-37(46(76)60-32(11-17-53)45(75)65-38)62-44(74)34(13-19-55)64-51(81)40(27(4)70)67-47(77)35(14-20-56)59-42(72)31-24-30(31)29-9-7-6-8-10-29/h6-10,25-28,30-41,69-71H,11-24,53-57H2,1-5H3,(H,58,80)(H,59,72)(H,60,76)(H,61,73)(H,62,74)(H,63,82)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,79)/t26-,27-,28-,30?,31?,32-,33-,34?,35?,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeySTLHSHHTUZYYDP-OUGARARISA-N
MW1161.37 g/mol
LogP-7.91
Rot. Bonds24

About N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 90000298) has the molecular formula C52H88N16O14 and a molecular weight of 1161.37 g/mol. Its IUPAC name is N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID90000298
Molecular FormulaC52H88N16O14
Molecular Weight1161.37 g/mol
Exact Mass1160.67
IUPAC NameN-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)C2CC2c2ccccc2)[C@H](C)O)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C52H88N16O14/c1-25(2)23-38-49(79)68-41(28(5)71)52(82)63-33(12-18-54)43(73)61-36(15-21-57)48(78)66-39(26(3)69)50(80)58-22-16-37(46(76)60-32(11-17-53)45(75)65-38)62-44(74)34(13-19-55)64-51(81)40(27(4)70)67-47(77)35(14-20-56)59-42(72)31-24-30(31)29-9-7-6-8-10-29/h6-10,25-28,30-41,69-71H,11-24,53-57H2,1-5H3,(H,58,80)(H,59,72)(H,60,76)(H,61,73)(H,62,74)(H,63,82)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,79)/t26-,27-,28-,30?,31?,32-,33-,34?,35?,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeySTLHSHHTUZYYDP-OUGARARISA-N
XLogP-7.91
TPSA510.89 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.37
LogP ≤ 5-7.91
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Analyze N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 90000298) is N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC(C)C[C@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)C(CCN)NC(=O)C2CC2c2ccccc2)[C@H](C)O)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@H](C)O)NC1=O.
What is the InChIKey of N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is STLHSHHTUZYYDP-OUGARARISA-N. The full InChI is InChI=1S/C52H88N16O14/c1-25(2)23-38-49(79)68-41(28(5)71)52(82)63-33(12-18-54)43(73)61-36(15-21-57)48(78)66-39(26(3)69)50(80)58-22-16-37(46(76)60-32(11-17-53)45(75)65-38)62-44(74)34(13-19-55)64-51(81)40(27(4)70)67-47(77)35(14-20-56)59-42(72)31-24-30(31)29-9-7-6-8-10-29/h6-10,25-28,30-41,69-71H,11-24,53-57H2,1-5H3,(H,58,80)(H,59,72)(H,60,76)(H,61,73)(H,62,74)(H,63,82)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,79)/t26-,27-,28-,30?,31?,32-,33-,34?,35?,36-,37-,38+,39-,40-,41-/m0/s1.
What are the key properties of N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 1161.37 g/mol, XLogP of -7.91, 24 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[[(2S,3S)-1-[[4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 90000298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).