(6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide

C53H100N16O13 — CID 11457540

About (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide

(6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide (PubChem CID 11457540) has the molecular formula C53H100N16O13 and a molecular weight of 1169.48 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide
• PubChem CID: 11457540
• Molecular Formula: C53H100N16O13
• Molecular Weight: 1169.48 g/mol
• Exact Mass: 1168.77
• IUPAC Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide
• SMILES: CC[C@H](C)CCCCC(=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](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@H](C)O
• InChI: InChI=1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1
• InChIKey: CQLCVUOURZVYSE-KWFQGSDYSA-N
• XLogP: -5.44
• TPSA: 490.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.48
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide?

The IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide (CID 11457540) is (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide.

What is the SMILES notation for (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide?

The canonical SMILES for (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide is CC[C@H](C)CCCCC(=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](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@H](C)O.

What is the InChIKey of (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide?

The InChIKey is CQLCVUOURZVYSE-KWFQGSDYSA-N. The full InChI is InChI=1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1.

What are the key properties of (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide?

(6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide has a molecular weight of 1169.48 g/mol, XLogP of -5.44, 29 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(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]-6-methyloctanamide is sourced from PubChem (CID 11457540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).