(3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

C65H96N20O13 — CID 45483651

About (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

(3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide (PubChem CID 45483651) has the molecular formula C65H96N20O13 and a molecular weight of 1365.61 g/mol. Its IUPAC name is (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
• PubChem CID: 45483651
• Molecular Formula: C65H96N20O13
• Molecular Weight: 1365.61 g/mol
• Exact Mass: 1364.75
• IUPAC Name: (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
• InChI: InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38?,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
• InChIKey: UWLIKQFWZOPOAX-HRFULILYSA-N
• XLogP: -4.76
• TPSA: 541.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.61
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide?

The IUPAC name of (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide (CID 45483651) is (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide?

The canonical SMILES for (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide is CCC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide?

The InChIKey is UWLIKQFWZOPOAX-HRFULILYSA-N. The full InChI is InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38?,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1.

What are the key properties of (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide?

(3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide has a molecular weight of 1365.61 g/mol, XLogP of -4.76, 35 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide is sourced from PubChem (CID 45483651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).