(2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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

C61H98ClN13O20 — CID 73348606

About (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 73348606) has the molecular formula C61H98ClN13O20 and a molecular weight of 1368.98 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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: 73348606
• Molecular Formula: C61H98ClN13O20
• Molecular Weight: 1368.98 g/mol
• Exact Mass: 1367.67
• IUPAC Name: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
• InChI: InChI=1S/C61H98ClN13O20/c1-5-7-8-9-10-11-12-13-17-22-36(77)30-45(79)67-43-33-95-61(93)48(44(78)32-62)74-58(89)49(50(81)59(90)91)75-51(82)37(6-2)68-57(88)47(34(3)76)73-54(85)40(25-28-65)70-52(83)38(23-18-19-26-63)69-55(86)41(72-53(84)39(24-27-64)71-56(43)87)31-46(80)66-42(60(92)94-4)29-35-20-15-14-16-21-35/h6,14-16,20-21,34,36,38-44,47-50,76-78,81H,5,7-13,17-19,22-33,63-65H2,1-4H3,(H,66,80)(H,67,79)(H,68,88)(H,69,86)(H,70,83)(H,71,87)(H,72,84)(H,73,85)(H,74,89)(H,75,82)(H,90,91)/b37-6-/t34-,36-,38+,39-,40+,41+,42+,43+,44-,47+,48+,49+,50+/m1/s1
• InChIKey: QBMYPTSFMQMBRI-XNQSOJIHSA-N
• XLogP: -4.34
• TPSA: 539.88 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.98
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 73348606) is (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 QBMYPTSFMQMBRI-XNQSOJIHSA-N. The full InChI is InChI=1S/C61H98ClN13O20/c1-5-7-8-9-10-11-12-13-17-22-36(77)30-45(79)67-43-33-95-61(93)48(44(78)32-62)74-58(89)49(50(81)59(90)91)75-51(82)37(6-2)68-57(88)47(34(3)76)73-54(85)40(25-28-65)70-52(83)38(23-18-19-26-63)69-55(86)41(72-53(84)39(24-27-64)71-56(43)87)31-46(80)66-42(60(92)94-4)29-35-20-15-14-16-21-35/h6,14-16,20-21,34,36,38-44,47-50,76-78,81H,5,7-13,17-19,22-33,63-65H2,1-4H3,(H,66,80)(H,67,79)(H,68,88)(H,69,86)(H,70,83)(H,71,87)(H,72,84)(H,73,85)(H,74,89)(H,75,82)(H,90,91)/b37-6-/t34-,36-,38+,39-,40+,41+,42+,43+,44-,47+,48+,49+,50+/m1/s1.

What are the key properties of (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 1368.98 g/mol, XLogP of -4.34, 32 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 73348606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).