(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

C51H81ClN14O17 — CID 101007628

About (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid (PubChem CID 101007628) has the molecular formula C51H81ClN14O17 and a molecular weight of 1197.74 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
• PubChem CID: 101007628
• Molecular Formula: C51H81ClN14O17
• Molecular Weight: 1197.74 g/mol
• Exact Mass: 1196.56
• IUPAC Name: (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
• InChI: InChI=1S/C51H81ClN14O17/c1-3-5-6-7-11-15-28(68)23-37(70)58-35-26-83-50(82)38(36(69)24-52)65-48(79)39(40(71)49(80)81)66-41(72)29(4-2)59-45(76)33(22-27-13-9-8-10-14-27)63-42(73)30(16-12-21-57-51(55)56)60-43(74)31(17-19-53)61-44(75)32(18-20-54)62-46(77)34(25-67)64-47(35)78/h4,8-10,13-14,28,30-36,38-40,67-69,71H,3,5-7,11-12,15-26,53-54H2,1-2H3,(H,58,70)(H,59,76)(H,60,74)(H,61,75)(H,62,77)(H,63,73)(H,64,78)(H,65,79)(H,66,72)(H,80,81)(H4,55,56,57)/b29-4-/t28-,30+,31-,32+,33+,34-,35+,36-,38+,39+,40+/m1/s1
• InChIKey: VFXHWENMNWQOTJ-GUSGQZJWSA-N
• XLogP: -6.42
• TPSA: 522.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.74
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid?

The IUPAC name of (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid (CID 101007628) is (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid.

What is the SMILES notation for (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid?

The InChIKey is VFXHWENMNWQOTJ-GUSGQZJWSA-N. The full InChI is InChI=1S/C51H81ClN14O17/c1-3-5-6-7-11-15-28(68)23-37(70)58-35-26-83-50(82)38(36(69)24-52)65-48(79)39(40(71)49(80)81)66-41(72)29(4-2)59-45(76)33(22-27-13-9-8-10-14-27)63-42(73)30(16-12-21-57-51(55)56)60-43(74)31(17-19-53)61-44(75)32(18-20-54)62-46(77)34(25-67)64-47(35)78/h4,8-10,13-14,28,30-36,38-40,67-69,71H,3,5-7,11-12,15-26,53-54H2,1-2H3,(H,58,70)(H,59,76)(H,60,74)(H,61,75)(H,62,77)(H,63,73)(H,64,78)(H,65,79)(H,66,72)(H,80,81)(H4,55,56,57)/b29-4-/t28-,30+,31-,32+,33+,34-,35+,36-,38+,39+,40+/m1/s1.

What are the key properties of (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid?

(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid has a molecular weight of 1197.74 g/mol, XLogP of -6.42, 24 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 101007628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).