N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide

C55H93N17O12 — CID 154934951

About N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide

N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide (PubChem CID 154934951) has the molecular formula C55H93N17O12 and a molecular weight of 1184.46 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide
• PubChem CID: 154934951
• Molecular Formula: C55H93N17O12
• Molecular Weight: 1184.46 g/mol
• Exact Mass: 1183.72
• IUPAC Name: N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide
• SMILES: C=C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CCNCC1)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C55H93N17O12/c1-5-35(63-47(76)36(13-9-10-21-56)64-45(74)34-18-26-61-27-19-34)46(75)65-37(14-22-57)49(78)69-41-20-28-62-55(84)44(32(4)73)72-52(81)40(17-25-60)67-48(77)38(15-23-58)68-53(82)42(29-31(2)3)70-54(83)43(30-33-11-7-6-8-12-33)71-50(79)39(16-24-59)66-51(41)80/h5-8,11-12,31-32,34-44,61,73H,1,9-10,13-30,56-60H2,2-4H3,(H,62,84)(H,63,76)(H,64,74)(H,65,75)(H,66,80)(H,67,77)(H,68,82)(H,69,78)(H,70,83)(H,71,79)(H,72,81)/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1
• InChIKey: ADZIGDGROHILMZ-SWQCSXKVSA-N
• XLogP: -6.27
• TPSA: 482.46 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.46
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide (CID 154934951) is N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide is C=C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CCNCC1)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide?

The InChIKey is ADZIGDGROHILMZ-SWQCSXKVSA-N. The full InChI is InChI=1S/C55H93N17O12/c1-5-35(63-47(76)36(13-9-10-21-56)64-45(74)34-18-26-61-27-19-34)46(75)65-37(14-22-57)49(78)69-41-20-28-62-55(84)44(32(4)73)72-52(81)40(17-25-60)67-48(77)38(15-23-58)68-53(82)42(29-31(2)3)70-54(83)43(30-33-11-7-6-8-12-33)71-50(79)39(16-24-59)66-51(41)80/h5-8,11-12,31-32,34-44,61,73H,1,9-10,13-30,56-60H2,2-4H3,(H,62,84)(H,63,76)(H,64,74)(H,65,75)(H,66,80)(H,67,77)(H,68,82)(H,69,78)(H,70,83)(H,71,79)(H,72,81)/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide?

N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide has a molecular weight of 1184.46 g/mol, XLogP of -6.27, 26 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-1-oxobut-3-en-2-yl]amino]-1-oxohexan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154934951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).