(3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C76H109N21O18 — CID 154954104

About (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 154954104) has the molecular formula C76H109N21O18 and a molecular weight of 1604.84 g/mol. Its IUPAC name is (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• PubChem CID: 154954104
• Molecular Formula: C76H109N21O18
• Molecular Weight: 1604.84 g/mol
• Exact Mass: 1603.83
• IUPAC Name: (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• SMILES: CN[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cn(nn2)CCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C76H109N21O18/c1-38(2)26-55-67(106)82-35-60(99)85-52(23-24-61(100)101)69(108)90-56(27-39(3)4)75(114)93-63(40(5)6)76(115)92-58(29-44-33-81-50-19-13-11-17-48(44)50)72(111)86-51(70(109)94-64(42(8)98)65(77)104)20-14-15-25-97-36-45(95-96-97)21-22-53(87-71(110)54(78-9)31-62(102)103)68(107)84-41(7)66(105)88-57(28-43-32-80-49-18-12-10-16-47(43)49)73(112)91-59(74(113)89-55)30-46-34-79-37-83-46/h10-13,16-19,32-34,36-42,51-59,61,63-64,78,80-81,98,100-101H,14-15,20-31,35H2,1-9H3,(H2,77,104)(H,79,83)(H,82,106)(H,84,107)(H,85,99)(H,86,111)(H,87,110)(H,88,105)(H,89,113)(H,90,108)(H,91,112)(H,92,115)(H,93,114)(H,94,109)(H,102,103)/t41-,42+,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: GXYSJGNOHTVGBP-NJXMXBALSA-N
• XLogP: -2.95
• TPSA: 593.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.84
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 154954104) is (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cn(nn2)CCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The InChIKey is GXYSJGNOHTVGBP-NJXMXBALSA-N. The full InChI is InChI=1S/C76H109N21O18/c1-38(2)26-55-67(106)82-35-60(99)85-52(23-24-61(100)101)69(108)90-56(27-39(3)4)75(114)93-63(40(5)6)76(115)92-58(29-44-33-81-50-19-13-11-17-48(44)50)72(111)86-51(70(109)94-64(42(8)98)65(77)104)20-14-15-25-97-36-45(95-96-97)21-22-53(87-71(110)54(78-9)31-62(102)103)68(107)84-41(7)66(105)88-57(28-43-32-80-49-18-12-10-16-47(43)49)73(112)91-59(74(113)89-55)30-46-34-79-37-83-46/h10-13,16-19,32-34,36-42,51-59,61,63-64,78,80-81,98,100-101H,14-15,20-31,35H2,1-9H3,(H2,77,104)(H,79,83)(H,82,106)(H,84,107)(H,85,99)(H,86,111)(H,87,110)(H,88,105)(H,89,113)(H,90,108)(H,91,112)(H,92,115)(H,93,114)(H,94,109)(H,102,103)/t41-,42+,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

(3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 1604.84 g/mol, XLogP of -2.95, 23 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-18-(3,3-dihydroxypropyl)-27-(1H-imidazol-5-ylmethyl)-9,30-bis(1H-indol-3-ylmethyl)-33-methyl-15,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35-decaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,40,41-tridecazabicyclo[37.2.1]dotetraconta-39(42),40-dien-36-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 154954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).