pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate

C56H98N16O15 — CID 130455996

About pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate

pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate (PubChem CID 130455996) has the molecular formula C56H98N16O15 and a molecular weight of 1235.50 g/mol. Its IUPAC name is pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate
• PubChem CID: 130455996
• Molecular Formula: C56H98N16O15
• Molecular Weight: 1235.50 g/mol
• Exact Mass: 1234.74
• IUPAC Name: pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate
• SMILES: CCCC(C)OC(=O)CCC(=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](CC(C)C)NC(O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O
• InChI: InChI=1S/C56H98N16O15/c1-7-11-31(4)87-44(76)15-14-43(75)63-35(16-22-57)51(81)72-46(33(6)74)56(86)68-38(19-25-60)48(78)67-40-21-27-62-55(85)45(32(5)73)71-52(82)39(20-26-61)65-47(77)36(17-23-58)66-53(83)41(28-30(2)3)69-54(84)42(29-34-12-9-8-10-13-34)70-49(79)37(18-24-59)64-50(40)80/h8-10,12-13,30-33,35-42,45-46,54,69,73-74,84H,7,11,14-29,57-61H2,1-6H3,(H,62,85)(H,63,75)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,70,79)(H,71,82)(H,72,81)/t31?,32-,33?,35-,36-,37-,38-,39-,40-,41-,42+,45-,46-,54?/m0/s1
• InChIKey: VCOHDQZTFVWXLG-XQBJWEPZSA-N
• XLogP: -6.55
• TPSA: 520.12 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.50
LogP ≤ 5	-6.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate?

The IUPAC name of pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate (CID 130455996) is pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate.

What is the SMILES notation for pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate?

The canonical SMILES for pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate is CCCC(C)OC(=O)CCC(=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](CC(C)C)NC(O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O.

What is the InChIKey of pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate?

The InChIKey is VCOHDQZTFVWXLG-XQBJWEPZSA-N. The full InChI is InChI=1S/C56H98N16O15/c1-7-11-31(4)87-44(76)15-14-43(75)63-35(16-22-57)51(81)72-46(33(6)74)56(86)68-38(19-25-60)48(78)67-40-21-27-62-55(85)45(32(5)73)71-52(82)39(20-26-61)65-47(77)36(17-23-58)66-53(83)41(28-30(2)3)69-54(84)42(29-34-12-9-8-10-13-34)70-49(79)37(18-24-59)64-50(40)80/h8-10,12-13,30-33,35-42,45-46,54,69,73-74,84H,7,11,14-29,57-61H2,1-6H3,(H,62,85)(H,63,75)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,70,79)(H,71,82)(H,72,81)/t31?,32-,33?,35-,36-,37-,38-,39-,40-,41-,42+,45-,46-,54?/m0/s1.

What are the key properties of pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate?

pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate has a molecular weight of 1235.50 g/mol, XLogP of -6.55, 29 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-2-yl 4-[[(2S)-4-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-14-hydroxy-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,17,20-hexaoxo-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]amino]-4-oxobutanoate is sourced from PubChem (CID 130455996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).