(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide

C43H70N18O11 — CID 46883675

IUPAC(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide
SMILES[H]/N=C(\N)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C/C(N)=N/[H])NC1=O
InChIInChI=1S/C43H70N18O11/c1-18(2)12-23-36(65)58-26(15-30(46)47)40(69)59-28(17-32(50)51)41(70)61-34(20(4)63)43(72)53-11-10-22(54-38(67)27(16-31(48)49)60-42(71)33(52)19(3)62)35(64)57-25(14-29(44)45)39(68)56-24(37(66)55-23)13-21-8-6-5-7-9-21/h5-9,18-20,22-28,33-34,62-63H,10-17,52H2,1-4H3,(H3,44,45)(H3,46,47)(H3,48,49)(H3,50,51)(H,53,72)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,71)(H,61,70)/t19-,20-,22+,23+,24-,25+,26+,27+,28+,33+,34+/m1/s1
InChIKeyJAVCBQIUQUFZNH-KSJFAXDHSA-N
MW1015.15 g/mol
LogP-6.93
Rot. Bonds18

About (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide

(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide (PubChem CID 46883675) has the molecular formula C43H70N18O11 and a molecular weight of 1015.15 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide
PubChem CID46883675
Molecular FormulaC43H70N18O11
Molecular Weight1015.15 g/mol
Exact Mass1014.55
IUPAC Name(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide
SMILES[H]/N=C(\N)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C/C(N)=N/[H])NC1=O
InChIInChI=1S/C43H70N18O11/c1-18(2)12-23-36(65)58-26(15-30(46)47)40(69)59-28(17-32(50)51)41(70)61-34(20(4)63)43(72)53-11-10-22(54-38(67)27(16-31(48)49)60-42(71)33(52)19(3)62)35(64)57-25(14-29(44)45)39(68)56-24(37(66)55-23)13-21-8-6-5-7-9-21/h5-9,18-20,22-28,33-34,62-63H,10-17,52H2,1-4H3,(H3,44,45)(H3,46,47)(H3,48,49)(H3,50,51)(H,53,72)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,71)(H,61,70)/t19-,20-,22+,23+,24-,25+,26+,27+,28+,33+,34+/m1/s1
InChIKeyJAVCBQIUQUFZNH-KSJFAXDHSA-N
XLogP-6.93
TPSA527.86 Ų
H-Bond Donors20
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.15
LogP ≤ 5-6.93
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide?
The IUPAC name of (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide (CID 46883675) is (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide.
What is the SMILES notation for (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide?
The canonical SMILES for (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide is [H]/N=C(\N)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](C/C(N)=N/[H])NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C/C(N)=N/[H])NC1=O.
What is the InChIKey of (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide?
The InChIKey is JAVCBQIUQUFZNH-KSJFAXDHSA-N. The full InChI is InChI=1S/C43H70N18O11/c1-18(2)12-23-36(65)58-26(15-30(46)47)40(69)59-28(17-32(50)51)41(70)61-34(20(4)63)43(72)53-11-10-22(54-38(67)27(16-31(48)49)60-42(71)33(52)19(3)62)35(64)57-25(14-29(44)45)39(68)56-24(37(66)55-23)13-21-8-6-5-7-9-21/h5-9,18-20,22-28,33-34,62-63H,10-17,52H2,1-4H3,(H3,44,45)(H3,46,47)(H3,48,49)(H3,50,51)(H,53,72)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,71)(H,61,70)/t19-,20-,22+,23+,24-,25+,26+,27+,28+,33+,34+/m1/s1.
What are the key properties of (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide?
(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide has a molecular weight of 1015.15 g/mol, XLogP of -6.93, 18 rotatable bonds, 20 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-imino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-amino-2-iminoethyl)-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]butanamide is sourced from PubChem (CID 46883675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).