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

C54H93N15O13 — CID 25231768

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 25231768) has the molecular formula C54H93N15O13 and a molecular weight of 1160.43 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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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: 25231768
• Molecular Formula: C54H93N15O13
• Molecular Weight: 1160.43 g/mol
• Exact Mass: 1159.71
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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
• SMILES: 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](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C54H93N15O13/c1-7-8-9-10-14-17-42(72)61-35(18-23-55)50(78)69-44(33(6)71)54(82)65-38(21-26-58)47(75)64-39-22-27-59-53(81)43(32(5)70)68-45(73)31(4)60-46(74)36(19-24-56)63-51(79)40(28-30(2)3)66-52(80)41(29-34-15-12-11-13-16-34)67-48(76)37(20-25-57)62-49(39)77/h11-13,15-16,30-33,35-41,43-44,70-71H,7-10,14,17-29,55-58H2,1-6H3,(H,59,81)(H,60,74)(H,61,72)(H,62,77)(H,63,79)(H,64,75)(H,65,82)(H,66,80)(H,67,76)(H,68,73)(H,69,78)/t31-,32+,33+,35-,36-,37-,38-,39-,40-,41+,43-,44-/m0/s1
• InChIKey: AARYSIUAUNDLAU-NQCVHMBHSA-N
• XLogP: -4.82
• TPSA: 464.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.43
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 25231768) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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](C)NC(=O)[C@H](CCN)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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 AARYSIUAUNDLAU-NQCVHMBHSA-N. The full InChI is InChI=1S/C54H93N15O13/c1-7-8-9-10-14-17-42(72)61-35(18-23-55)50(78)69-44(33(6)71)54(82)65-38(21-26-58)47(75)64-39-22-27-59-53(81)43(32(5)70)68-45(73)31(4)60-46(74)36(19-24-56)63-51(79)40(28-30(2)3)66-52(80)41(29-34-15-12-11-13-16-34)67-48(76)37(20-25-57)62-49(39)77/h11-13,15-16,30-33,35-41,43-44,70-71H,7-10,14,17-29,55-58H2,1-6H3,(H,59,81)(H,60,74)(H,61,72)(H,62,77)(H,63,79)(H,64,75)(H,65,82)(H,66,80)(H,67,76)(H,68,73)(H,69,78)/t31-,32+,33+,35-,36-,37-,38-,39-,40-,41+,43-,44-/m0/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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 1160.43 g/mol, XLogP of -4.82, 27 rotatable bonds, 17 hydrogen bond donors, and 17 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)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-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 25231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).